2011
DOI: 10.1107/s1600536811012141
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Poly[[(acetonitrile)lithium(I)]-μ3-tetrafluoridoborato]

Abstract: Key indicators: single-crystal X-ray study; T = 110 K; mean (C-C) = 0.001 Å; R factor = 0.045; wR factor = 0.118; data-to-parameter ratio = 28.2.The structure of the title compound, [Li(BF 4 )(CH 3 CN)] n , consists of a layered arrangement parallel to (100) in which the Li + cations are coordinated by three F atoms from three tetrafluoridoborate (BF 4 À ) anions and an N atom from an acetonitrile molecule. The BF 4 À anion is coordinated to three different Li + cations though three F atoms. The structure can … Show more

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Cited by 6 publications
(10 citation statements)
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“…BF 4 – ···Li + cation coordination in solvates which have previously been reported: (a) SSIP (G2) 2 :LiBF 4 , (b) CIP-I (G1) 2 :LiBF 4 , (c) CIP-I (G3) 1 :LiBF 4 , (d) AGG-I (G2) 1 :LiBF 4 , (e) AGG-I (EC) 2 :LiBF 4 , (f) AGG-II (GBL) 1 :LiBF 4 , (g) AGG-II (MA) 1 :LiBF 4 , (h) AGG-II (EA) 1 :LiBF 4 , (i) AGG-II (AN) 1 :LiBF 4 , and (j) AGG-III pure LiBF 4 …”
Section: Experimental and Computational Methodsmentioning
confidence: 84%
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“…BF 4 – ···Li + cation coordination in solvates which have previously been reported: (a) SSIP (G2) 2 :LiBF 4 , (b) CIP-I (G1) 2 :LiBF 4 , (c) CIP-I (G3) 1 :LiBF 4 , (d) AGG-I (G2) 1 :LiBF 4 , (e) AGG-I (EC) 2 :LiBF 4 , (f) AGG-II (GBL) 1 :LiBF 4 , (g) AGG-II (MA) 1 :LiBF 4 , (h) AGG-II (EA) 1 :LiBF 4 , (i) AGG-II (AN) 1 :LiBF 4 , and (j) AGG-III pure LiBF 4 …”
Section: Experimental and Computational Methodsmentioning
confidence: 84%
“…Very limited information about LiBF 4 solvate structures has been available, however, until quite recently. Solvate structures which are now known include (Figure ): SSIP: (G2) 2 :LiBF 4 ; CIP-I: (G1) 2 :LiBF 4 and (G3) 1 :LiBF 4 ; AGG-I: (G2) 1 :LiBF 4 and (EC) 2 :LiBF 4 ; and AGG-II: (GBL) 1 :LiBF 4 , (AN) 1 :LiBF 4 , (MA) 1 :LiBF 4 , and (EA) 1 :LiBF 4 . The crystal structure of the pure LiBF 4 salt (Figure ) is also known .…”
Section: Results and Discussionmentioning
confidence: 99%
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“…Crystal structures were previously determined for the (AN) 2 :LiBF 4 and (AN) 1 :LiBF 4 solvates (with anions coordinated to two and three Li + cations, respectively) (Fig. 4), 22,36 while the (AN) 4 :LiBF 4 solvate is expected (speculative structure) to be isostructural with (AN) 4 :LiClO 4 (with uncoordinated anions) (Fig. 4).…”
Section: Resultsmentioning
confidence: 97%
“…The structures do serve, however, as useful models for such solvates and provide specific information about solvation and ionic association interactions which is otherwise unobtainable by other experimental methods. These structures are one of the cornerstones necessary for a detailed evaluation of liquid electrolytes using a fusion of methods including phase diagrams, vibrational spectroscopic evaluations of solvation and ionic association interactions, quantum chemical (QC) calculations, molecular dynamics (MD) simulations, and transport and other physicochemical property measurements. ,, …”
Section: Resultsmentioning
confidence: 99%